(2S,3S,4S)-4-[(2E,4E)-6-carboxyhexa-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID: 162908850
Connections displayed (default: 10).
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | DMRLVPYGNHGWOO-ZKRDDCEXSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 21.0 |
| Compound Name | (2S,3S,4S)-4-[(2E,4E)-6-carboxyhexa-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 297.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 297.121 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 297.3 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3S,4S)-4-[(2E,4E)-6-carboxyhexa-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Prediction Hob | 1.0 |
| Esol | -1.8766042000000003 |
| Inchi | InChI=1S/C14H19NO6/c1-8(4-2-3-5-11(16)17)10-7-15-13(14(20)21)9(10)6-12(18)19/h2-4,9-10,13,15H,5-7H2,1H3,(H,16,17)(H,18,19)(H,20,21)/b3-2+,8-4+/t9-,10+,13-/m0/s1 |
| Smiles | C/C(=C\C=C\CC(=O)O)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O |
| Xlogp | -1.8 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C14H19NO6 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Melegueta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anacyclus Monanthos (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Arum Palaestinum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Astragalus Siculus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Corydalis Tashiroi (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Guizotia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Hakea Trifurcata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Leontice Robustum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Mikania Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Otholobium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Raoulia Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Senecio Chionophilus (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Terminalia Brachystemma (Plant) Rel Props:Source_db:cmaup_ingredients